Kahn, I.; Lomaka, A.; Karelson, M. Topological Fingerprints as an Aid in Finding Structural Patterns for LRRK2 Inhibition. Mol. Inf. 2014, 33, 269-275.

Compound

	ID:	CHEMBL1983111
	Name:	N-[2-(4-{[6-(cyclobutylimino)-5-(trifluoromethyl)-1,6-dihydropyrimidin-2-yl]amino}-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl)-2-oxoethyl]ethanimidic acid
	Description:
	Labels:	Testing
	CAS:
	InChi Code:	InChI=1S/C23H25F3N6O2/c1-12(33)27-11-20(34)32-18-7-8-19(32)16-9-14(5-6-15(16)18)30-22-28-10-17(23(24,25)26)21(31-22)29-13-3-2-4-13/h5-6,9-10,13,18-19H,2-4,7-8,11H2,1H3,(H,27,33)(H2,28,29,30,31)

Properties

pKi: LRRK2 inhibition as log(1/Ki)

Value	Source or prediction
9.2	experimental value
6.988547	pls: PLS model of diverse drug-like compounds (Validation set)
6.376086	bmlr: MLR model of diverse drug-like compounds (Validation set)